4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl chloride

• ChemBase ID: 88506
• Molecular Formular: C9H7Cl2N3O
• Molecular Mass: 244.07738
• Monoisotopic Mass: 242.99661722
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)Cl)n1C)C
• Canonical SMILES: ClC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C9H7Cl2N3O/c1-4-6-7(10)5(8(11)15)3-12-9(6)14(2)13-4/h3H,1-2H3
• InChIKey: MSLNFENZAFTHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl chloride
• IUPAC Traditional name: 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl chloride
• Synonyms: 4-Chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl chloride

Database IDs

• MDL Number: MFCD00067960
• PubChem SID: 162075452
• PubChem CID: 2735732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4959785
• LogD (pH = 7.4): 1.4960992
• Log P: 1.4961008
• Molar Refractivity: 69.5958 cm^3
• Polarizability: 22.365128 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive